benzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate

C20H21NO3 — CID 170462454

IUPACbenzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate
SMILESCCOc1cccc(C#CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H21NO3/c1-2-23-19-13-8-12-17(15-19)9-6-7-14-21-20(22)24-16-18-10-4-3-5-11-18/h3-5,8,10-13,15H,2,7,14,16H2,1H3,(H,21,22)
InChIKeyWLTKUIWKTSIIHA-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.75
Rot. Bonds6

About benzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate

benzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate (PubChem CID 170462454) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is benzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate
PubChem CID170462454
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Namebenzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate
SMILESCCOc1cccc(C#CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H21NO3/c1-2-23-19-13-8-12-17(15-19)9-6-7-14-21-20(22)24-16-18-10-4-3-5-11-18/h3-5,8,10-13,15H,2,7,14,16H2,1H3,(H,21,22)
InChIKeyWLTKUIWKTSIIHA-UHFFFAOYSA-N
XLogP3.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate
CID 170462011
benzyl N-[4-(3-sulfamoylphenyl)but-3-ynyl]carbamate
CID 170462947
benzyl N-[4-(3-isocyanatophenyl)but-3-ynyl]carbamate
CID 170462643
tert-butyl 3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoate
CID 170463464
benzyl N-[4-(3-pyrrolidin-1-ylphenyl)but-3-ynyl]carbamate
CID 170463292
benzyl N-[4-(3-fluoro-5-methoxyphenyl)but-3-ynyl]carbamate
CID 170462400
benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462777
benzyl N-[4-(3,4-difluoro-5-methoxyphenyl)but-3-ynyl]carbamate
CID 170462865

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate (CID 170462454) is benzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate is CCOc1cccc(C#CCCNC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate?
The InChIKey is WLTKUIWKTSIIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-2-23-19-13-8-12-17(15-19)9-6-7-14-21-20(22)24-16-18-10-4-3-5-11-18/h3-5,8,10-13,15H,2,7,14,16H2,1H3,(H,21,22).
What are the key properties of benzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate?
benzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate has a molecular weight of 323.39 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).